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lammps/examples/indent/log.15Feb16.indent.g++.1
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LAMMPS (15 Feb 2016)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# run with indenter
timestep 0.003
variable k equal 1000.0/xlat
variable y equal "13.0*ylat - step*dt*0.02*ylat"
fix 4 all indent $k sphere 10 v_y 0 5.0
fix 4 all indent 882.849286914813 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
#dump 1 all atom 250 dump.indent
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 30000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1
Memory usage per processor = 2.4697 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
12000 0.10823034 -3.0621355 0 -2.9696244 0.66485023 441.13781
13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
14000 0.12310404 -3.051382 0 -2.9461573 0.87077685 445.54012
15000 0.11148458 -3.0402208 0 -2.944928 1.0040641 451.9079
16000 0.12322323 -3.041552 0 -2.9362254 0.7581871 456.90367
17000 0.12311085 -3.0300334 0 -2.9248029 1.0483261 452.91646
18000 0.12062509 -3.0261636 0 -2.9230579 1.3983564 451.71896
19000 0.11957854 -3.0142948 0 -2.9120836 1.3961883 457.92501
20000 0.12230825 -3.0015681 0 -2.8970237 1.1238267 470.13177
21000 0.1206722 -3.0280371 0 -2.9248911 0.77173089 472.88673
22000 0.11522969 -3.0159631 0 -2.9174691 0.58945089 474.56136
23000 0.1169292 -3.0257398 0 -2.9257932 0.90016236 473.58055
24000 0.11814748 -3.0288882 0 -2.9279002 0.85469502 469.82134
25000 0.11141357 -3.0218783 0 -2.9266463 1.0469177 471.01085
26000 0.11159246 -3.0122701 0 -2.9168851 1.1216321 471.99194
27000 0.10918089 -3.0045635 0 -2.9112398 1.2920286 474.41152
28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
Loop time of 2.46597 on 1 procs for 30000 steps with 420 atoms
Performance: 3153322.983 tau/day, 12165.598 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8479 | 1.8479 | 1.8479 | 0.0 | 74.94
Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.16
Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 1.09
Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01
Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 18.13
Other | | 0.06581 | | | 2.67
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 111 ave 111 max 111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3711 ave 3711 max 3711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3711
Ave neighs/atom = 8.83571
Neighbor list builds = 614
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.46978 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108
31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429
32000 0.11439597 -2.9975157 0 -2.8997344 -0.41937391 489.30458
33000 0.1202415 -3.0272086 0 -2.9244307 0.45435486 481.29876
34000 0.12236916 -3.0291826 0 -2.9245861 0.060773047 480.57112
35000 0.10701052 -3.0155083 0 -2.9240398 -0.32828426 491.34913
36000 0.11671309 -3.0501978 0 -2.9504359 0.17774604 480.03548
37000 0.11311041 -3.0472325 0 -2.9505501 -0.096250401 480.52043
38000 0.11671309 -3.0386964 0 -2.9389345 -0.26914235 481.1656
39000 0.127378 -3.0478959 0 -2.9390181 -0.11503417 478.38488
40000 0.11422635 -3.0479185 0 -2.9502821 -0.11840551 479.29223
41000 0.11339443 -3.0470107 0 -2.9500855 -0.36658233 484.33262
42000 0.11750945 -3.0506884 0 -2.9502458 -0.18687218 482.18706
43000 0.10968886 -3.0433967 0 -2.9496388 -0.23827778 483.87888
44000 0.11163929 -3.0449886 0 -2.9495636 -0.2241347 482.09898
45000 0.11726053 -3.0498339 0 -2.9496041 -0.03707734 480.27988
46000 0.10971187 -3.0434544 0 -2.9496769 -0.311219 482.26813
47000 0.11448154 -3.0476146 0 -2.9497602 -0.10374643 480.75372
48000 0.11796515 -3.0503583 0 -2.9495262 -0.18534074 479.03433
49000 0.11331324 -3.0464609 0 -2.9496051 -0.38382421 483.23363
50000 0.1102072 -3.043921 0 -2.94972 -0.11678189 481.28121
51000 0.11169997 -3.0449271 0 -2.9494503 -0.22869529 483.39421
52000 0.1052379 -3.0396306 0 -2.9496773 -0.264831 479.77275
53000 0.12170796 -3.0536766 0 -2.9496453 -0.14056206 482.58519
54000 0.11347849 -3.0465613 0 -2.9495642 -0.23137478 481.27
55000 0.115223 -3.0480538 0 -2.9495655 -0.32336031 485.15401
56000 0.11115417 -3.044689 0 -2.9496787 -0.066353134 481.37281
57000 0.10783414 -3.0418895 0 -2.949717 -0.20380917 482.14483
58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
Loop time of 2.13712 on 1 procs for 30000 steps with 420 atoms
Performance: 3638544.822 tau/day, 14037.596 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 83.44
Neigh | 0.074649 | 0.074649 | 0.074649 | 0.0 | 3.49
Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.20
Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01
Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 9.21
Other | | 0.05655 | | | 2.65
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 106 ave 106 max 106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3578 ave 3578 max 3578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3578
Ave neighs/atom = 8.51905
Neighbor list builds = 617
Dangerous builds = 0
Total wall time: 0:00:04
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